2-methyl-5-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}pyrazine

• ChemBase编号: 724804
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: n1(c(ncc1)C1COCC1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1C1COCC1
• InChI: InChI=1S/C13H16N4O/c1-10-6-16-12(7-15-10)8-17-4-3-14-13(17)11-2-5-18-9-11/h3-4,6-7,11H,2,5,8-9H2,1H3
• InChIKey: SORHEPVANOYVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}pyrazine
• IUPAC传统名: 2-methyl-5-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}pyrazine
• 别名: 2-methyl-5-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0415168
• LogD (pH = 7.4): -0.24443208
• Log P: -0.16416849
• 摩尔折射率: 66.714 cm^3
• 极化性: 25.73102 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.62
• LOG S: -1.76
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3